[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea

C7H13N3S — CID 126634847

IUPAC[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea
SMILESCC(/C=C\C=C/N)NC(N)=S
InChIInChI=1S/C7H13N3S/c1-6(10-7(9)11)4-2-3-5-8/h2-6H,8H2,1H3,(H3,9,10,11)/b4-2-,5-3-
InChIKeyZUGAVRBAXCDIQF-JVLMNHKTSA-N
MW171.27 g/mol
LogP0.24
Rot. Bonds3

About [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea

[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea (PubChem CID 126634847) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea.

Molecular Properties

Compound Name[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea
PubChem CID126634847
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea
SMILESCC(/C=C\C=C/N)NC(N)=S
InChIInChI=1S/C7H13N3S/c1-6(10-7(9)11)4-2-3-5-8/h2-6H,8H2,1H3,(H3,9,10,11)/b4-2-,5-3-
InChIKeyZUGAVRBAXCDIQF-JVLMNHKTSA-N
XLogP0.24
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea?
The IUPAC name of [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea (CID 126634847) is [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea.
What is the SMILES notation for [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea?
The canonical SMILES for [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea is CC(/C=C\C=C/N)NC(N)=S.
What is the InChIKey of [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea?
The InChIKey is ZUGAVRBAXCDIQF-JVLMNHKTSA-N. The full InChI is InChI=1S/C7H13N3S/c1-6(10-7(9)11)4-2-3-5-8/h2-6H,8H2,1H3,(H3,9,10,11)/b4-2-,5-3-.
What are the key properties of [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea?
[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea has a molecular weight of 171.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea is sourced from PubChem (CID 126634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).